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概要配置情報関連するPDBエントリー

IED

概要
表記:5,5-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
組成式:C20 H17 F3 N4 O2 S
電荷:0
化学式量:434.435 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.75,5-dimethyl-1-(1~{H}-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione

化合物記述子（線形表記）

種別プログラムバージョン表記
InChIInChI1.06InChI=1S/C20H17F3N4O2S/c1-19(2)17(28)27(13-3-5-14(6-4-13)30-20(21,22)23)18(29)26(19)11-12-7-9-24-16-15(12)8-10-25-16/h3-10H,11H2,1-2H3,(H,24,25)
InChIKeyInChI1.06UULKZBGPNGIYOX-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC1(C)N(Cc2ccnc3[nH]ccc23)C(=O)N(C1=O)c4ccc(SC(F)(F)F)cc4
SMILESCACTVS3.385CC1(C)N(Cc2ccnc3[nH]ccc23)C(=O)N(C1=O)c4ccc(SC(F)(F)F)cc4
SMILES_CANONICALOpenEye OEToolkits2.0.7CC1(C(=O)N(C(=O)N1Cc2ccnc3c2cc[nH]3)c4ccc(cc4)SC(F)(F)F)C
SMILESOpenEye OEToolkits2.0.7CC1(C(=O)N(C(=O)N1Cc2ccnc3c2cc[nH]3)c4ccc(cc4)SC(F)(F)F)C

221716

件を2024-06-26に公開中

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